GENERAL INFO

Title: 000283728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -790.453059113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5786 1.5086 0.0219 2.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9575 -78.1224 -80.3735 -5.8005 -0.0775 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -790.453060794 Eh
Zero-point correction 0.274910 Eh
Thermal correction to Energy 0.290405 Eh
Thermal correction to Enthalpy 0.291349 Eh
Thermal correction to Gibbs Free Energy 0.229495 Eh
Sum of electronic and zero-point Energies -790.178151 Eh
Sum of electronic and thermal Energies -790.162656 Eh
Sum of electronic and thermal Enthalpies -790.161711 Eh
Sum of electronic and thermal Free Energies -790.223566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5978 1.4885 0.0030 2.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3948 -77.7943 -80.3735 -5.2838 -0.0049 0.0122

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